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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2, Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: The whole framework has been carried out within a molecular property prediction toolbox.Two case studies highlighting different aspects of the toolbox involving the predictions of heats of

Keywords： molecular property quantum mechanics quantitative structure-property relationship heat of reaction solid-liquid phase equilibrium

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Assembly of biosynthetic pathways in

Lidan Ye,Xiaomei Lv,Hongwei Yu

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 1, Pages 126-132 doi: 10.1007/s11705-016-1597-8

Abstract: we report the rapid construction of biosynthetic pathways in using a marker recyclable integrative toolboxbiosynthesis pathways containing 4–11 genes with lengths ranging from ~10 to ~22 kb were assembled using this toolboxThese results demonstrate the wide range of application and the efficiency of the pUMRI toolbox in multigene

Keywords： pathway assembly toolbox reiterative recombination S. cerevisiae biosynthesis

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Inverse uncertainty characteristics of pollution source identification for river chemical spill incidents by stochastic analysis

Jiping Jiang, Feng Han, Yi Zheng, Nannan Wang, Yixing Yuan

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 5, doi: 10.1007/s11783-018-1081-4

Abstract:

Uncertainty rules of pollution source inversion are revealed by stochastic analysis

A release load is most easily inversed and source locations own largest uncertainty

Instantaneous spill assumption has much less uncertainty than continuous spill

The estimated release locations and times negatively deviate from real values

The new findings improve monitoring network design and emergency response to spills

Keywords： inversion Inverse uncertainty analysis Regional Sensitivity Analysis method (RSA) Monte Carlo analysis toolbox

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Information schema constructs for defining warehouse databases of genotypes and phenotypes of system manifestation features Article

Shahab POURTALEBI,Imre HORVÁTH

Frontiers of Information Technology & Electronic Engineering 2016, Volume 17, Issue 9, Pages 862-884 doi: 10.1631/FITEE.1600997

Abstract: Our long-term objective is to develop a software toolbox for pre-embodiment design of complex and heterogeneousThe novelty of this toolbox is that it uses system manifestation features (SMFs) for transdisciplinaryThe main challenges of implementation of the toolbox are functional design- and language-independent

Keywords： Cyber-physical systems Software toolbox Pre-embodiment design System manifestation features (SMFs)